5-(ethylsulfanyl)-1H-1,2,3,4-tetrazole

• ChemBase ID: 8372
• Molecular Formular: C3H6N4S
• Molecular Mass: 130.17154
• Monoisotopic Mass: 130.03131721
• SMILES: n1nc([nH]n1)SCC
• Canonical SMILES: CCSc1nnn[nH]1
• InChI: InChI=1S/C3H6N4S/c1-2-8-3-4-6-7-5-3/h2H2,1H3,(H,4,5,6,7)
• InChIKey: GONFBOIJNUKKST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(ethylsulfanyl)-1H-1,2,3,4-tetrazole
• IUPAC Traditional name: 5-(ethylsulfanyl)-1H-1,2,3,4-tetrazole; 5-(ethylsulfanyl)-4H-1,2,3,4-tetrazole
• Synonyms: 5-Ethylthio-1H-tetrazole; 5-(Ethylthio)-1H-tetrazole; 5-(Ethylthio)tetrazole solution; 5-(Ethylthio)-1H-tetrazole; 5-(Ethylthio)-1H-tetrazole; 5-(乙硫基)-1H-四唑; 5-(乙硫基)-1H-四唑

Database IDs

• CAS Number: 89797-68-2
• MDL Number: MFCD00068733
• PubChem SID: 24882633; 24872861; 160971679
• PubChem CID: 2758928

CALCULATED PROPERTIES

• Acid pKa: 3.4031894
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.6977065
• LogD (pH = 7.4): -0.8154689
• Log P: 0.7945328
• Molar Refractivity: 35.3486 cm^3
• Polarizability: 12.211282 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: clear
• Melting Point: 72-80 °C(lit.); 88-89°C
• Boiling Point: 81-82 °C
• Flash Point: 42.8 °F; 48 °F; 6 °C; 9 °C
• Density: 0.786 g/mL at 25 °C; 0.800 g/mL at 25 °C

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Flammable (F); Irritant (Xi); Harmful (Xn)
• UN Number: 1648
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 11-20/21/22-36; 11-20/21/22-36-44; 5-36/37/38-44
• Safety Statements: 16-26-36/37; 16-35-36/37; 26-35
• TSCA Listed: false
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Danger; Warning
• GHS Hazard statements: H225-H302 + H332-H319; H315-H319-H335
• GHS Precautionary statements: P210-P305 + P351 + P338; P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves; Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1648 3/PG 2
• Supplemental Hazard Statements: Risk of explosion if heated under confinement.
• Storage Temperature: 2-8°C

Product Information

• Purity: 39-43 g/L (titration); 95%; 97%
• Concentration: 0.25 M in acetonitrile; 0.3 M; 0.50 M in acetonitrile
• Packaging: pkg of 4 × 2.5 L L0302511-04
• Impurities: <0.002% water; ≤0.002% water; ≤30 ppm water content (Karl Fischer)
• Type: for DNA synthesis
• Empirical Formula (Hill Notation): C3H6N4S

DETAILS

Sigma Aldrich - 634573

Packaging
2, 4×2 L in Sure/Seal™
View returnable container options.

Sigma Aldrich - 493805

Packaging
2 g in glass bottle